About the GROMACS category


GROMACS is a free and open-source software suite for high-performance molecular dynamics and output analysis. It primarily targets bio-molecular simulations of thousands to millions of atoms, described by particle-based classical mechanics force fields. These simulations integrate the Newtonian equations of motion for billions of time steps, which permits scientists to understand behaviour on experimentally relevant time scales.

Simulations run blazingly fast in GROMACS on all kinds of hardware, including CPUs, GPUs and other accelerators, from laptops to high-performance compute servers to the world’s largest supercomputers. Once the simulation trajectories are complete, the built-in fully-featured analysis suite comes to the fore, to turn the data into scientific insight.

The Copernicus workflow engine is designed to scale the use of GROMACS from individual simulations to dynamic adaptive workflows on cloud or petascale compute hardware.

Use this category to ask any questions about using, understanding or tweaking GROMACS.


I am Dr Ashok Kumar, working as an Assistant professor in the centre of systems biology and bioinformatics at Panjab University, Chandigarh, India. I am teaching molecular modeling, chemoinformatics and sequence analysis paper. I have long experience in the field of molecular biology during my PhD days as I am writing this mail with an intention to congratulate all the research for creating Open source algorithm and providing us the access.
I am a new user and starting to exporing lot of option in Gromacs
Thanking you.


Great - glad you find it useful!